CID 71128

Aprofene

Structural Information

Molecular Formula

C₂₁H₂₇NO₂

SMILES

CCN(CC)CCOC(=O)C(C)(C1=CC=CC=C1)C2=CC=CC=C2

InChI

InChI=1S/C21H27NO2/c1-4-22(5-2)16-17-24-20(23)21(3,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15H,4-5,16-17H2,1-3H3

InChIKey

DIDYGLSKVUKRRP-UHFFFAOYSA-N

Compound name

2-(diethylamino)ethyl 2,2-diphenylpropanoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 51
References: 369
Patents: 325.2042 Da
Monoisotopic Mass: 3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	326.211476	181.9
[M+Na]+	348.193418	185.0
[M-H]-	324.196924	188.6
[M+NH4]+	343.238023	195.6
[M+K]+	364.167358	182.3
[M+H-H2O]+	308.201460	172.9
[M+HCOO]-	370.202401	203.4
[M+CH3COO]-	384.218051	215.0
[M+Na-2H]-	346.178866	185.3
[M]+	325.20365142	184.8
[M]-	325.20474858	184.8

Literature stripe

literature stripe

Patent stripe

patents stripe